TY - JOUR
T1 - Large relativistic effects in molecular properties of the hydride of superheavy element 111
AU - Seth, Michael
AU - Schwerdtfeger, Peter
AU - Dolg, Michael
AU - Faegri, Knut
AU - Hess, Bernd A.
AU - Kaldor, Uzi
N1 - Funding Information:
This work was supported by European Science Foundation, the Deutsche Forschungsgemeinschaft and the Auckland University Research Committee. We are grateful to Dr. Valeriya G. Pershina (GSI Darmstadt) for critically reading our paper. B.A.H. and U.K. are grateful for a grant from the German-Israeli Foundation. P.S. thanks Professor Burkhard Fricke (Kassel) for his interesting comments on this subject.
PY - 1996/3/8
Y1 - 1996/3/8
N2 - Relativistic and electron correlation contributions in the hydride of the recently discovered superheavy element 111 were studied using ab-initio methods within different relativistic approaches. Relativistic effects decrease the (111)H bond distance by 0.42 Å. As a result of this large bond contraction, the bond distance of (111)H (1.51 Å) is comparable to that of the hydride of its lighter congener AuH (1.52 Å), but below that of AgH (1.60 Å). The dissociation energy is relativistically increased by approximately 1.2 eV and the stretching force constant is more than quadrupled from 1.1 mdyn/Å at the nonrelativistic level to 5.0 mdyn/Å at the relativistic level.
AB - Relativistic and electron correlation contributions in the hydride of the recently discovered superheavy element 111 were studied using ab-initio methods within different relativistic approaches. Relativistic effects decrease the (111)H bond distance by 0.42 Å. As a result of this large bond contraction, the bond distance of (111)H (1.51 Å) is comparable to that of the hydride of its lighter congener AuH (1.52 Å), but below that of AgH (1.60 Å). The dissociation energy is relativistically increased by approximately 1.2 eV and the stretching force constant is more than quadrupled from 1.1 mdyn/Å at the nonrelativistic level to 5.0 mdyn/Å at the relativistic level.
UR - https://www.scopus.com/pages/publications/0030574765
U2 - 10.1016/0009-2614(96)00039-5
DO - 10.1016/0009-2614(96)00039-5
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AN - SCOPUS:0030574765
SN - 0009-2614
VL - 250
SP - 461
EP - 465
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -